Chemical ID: 4821699

CCCCCOc1ccc(cc1)C=C(C#N)C(=O)Nc2c(c3c(s2)CCCC3)C(=O)OC
Chemical ID:
4821699
Name [?]:
methyl 2-[2-cyano-3-(4-pentoxyphenyl)-prop-2-enoyl]amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
SMILES [?]:
CCCCCOc1ccc(cc1)C=C(C#N)C(=O)Nc2c(c3c(s2)CCCC3)C(=O)OC
InChi [?]:
InChI=1/C25H28N2O4S/c1-3-4-7-14-31-19-12-10-17(11-13-19)15-18(16-26)23(28)27-24-22(25(29)30-2)20-8-5-6-9-21(20)32-24/h10-13,15H,3-9,14H2,1-2H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,32,2,3,27,26,4,28,25,9,11,8,12,5,13,15,10,14,7,22,23,21,17,20,29,16,19,18,30,31,6,24/E:(10,11)(12,13)/rA:32nCCCCCOCCCCCCCCCNCONCCCCSCCCCCOOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;w13;s14;t15;s14;d17;s17;s19;d20;s21;d22;s20s23;s23;s25;s26;s22s27;s21;d29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H28N2O4S
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:13.7338
Area:721.925
Solvation:-4.31429
Coulombic:-52.967
Bond Count [?]
All:34
Single:25
Double:8
Rotors:11
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:452.567
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.62
LogP (Chemaxon):5.51

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Descriptor Annotations

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